CID 422931

4876-00-0

Structural Information

Molecular Formula
C18H19NO2
SMILES
COC1=C(C=C2C(=C1)CCN=C2CC3=CC=CC=C3)OC
InChI
InChI=1S/C18H19NO2/c1-20-17-11-14-8-9-19-16(15(14)12-18(17)21-2)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
InChIKey
IKVBMVPAYKTEAQ-UHFFFAOYSA-N
Compound name
1-benzyl-6,7-dimethoxy-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

281.14157 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.148846 166.0
[M+Na]+ 304.130788 173.8
[M-H]- 280.134294 172.0
[M+NH4]+ 299.175393 181.5
[M+K]+ 320.104728 169.4
[M+H-H2O]+ 264.138830 156.7
[M+HCOO]- 326.139771 186.3
[M+CH3COO]- 340.155421 177.5
[M+Na-2H]- 302.116236 171.8
[M]+ 281.14102142 168.1
[M]- 281.14211858 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe